N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H19Br2NO — CID 63552178

IUPACN-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(2)10-20-11-13-3-4-15(19)9-17(13)21-16-7-5-14(18)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyPMCKHXDQQRPIBQ-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.75
Rot. Bonds6

About N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63552178) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63552178
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1Oc1ccc(Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(2)10-20-11-13-3-4-15(19)9-17(13)21-16-7-5-14(18)6-8-16/h3-9,12,20H,10-11H2,1-2H3
InChIKeyPMCKHXDQQRPIBQ-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63553106
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63552547
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107285197
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
[4-[5-bromo-2-[(propan-2-ylamino)methyl]phenoxy]phenyl]methanol
CID 61229341
N-[[3-(3-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075392
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 107285678
N-[[4-bromo-2-(4-chlorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63552735
N-[[2-(4-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296075
N-[[4-bromo-2-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43282741
N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine
CID 82927406

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63552178) is N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Br)cc1Oc1ccc(Br)cc1.
What is the InChIKey of N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is PMCKHXDQQRPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-12(2)10-20-11-13-3-4-15(19)9-17(13)21-16-7-5-14(18)6-8-16/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 413.15 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63552178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).